C2V3
MatHub2d-376-C2V3
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-36.786 |
| Free energy / atom (eV) |
-7.357 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.971 | 2.971 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 2.989 | 2.989 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.531 eV |
| Vacuum level |
3.401 eV |
| VBM |
-0.531 eV |
| CBM |
-0.531 eV |
| Work function |
3.932 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.531 eV |
| Vacuum level |
3.401 eV |
| VBM |
-0.531 eV |
| CBM |
-0.531 eV |
| Work function |
3.932 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
236.632 |
40.130 |
-0.000 |
| yy |
40.130 |
236.632 |
0.000 |
| xy |
-0.000 |
0.000 |
98.251 |
| Phonon mode at Γ point (THz) |
| -0.017 |
| -0.008 |
| -0.008 |
| 4.056 |
| 4.056 |
| 5.997 |
| 6.793 |
| 6.793 |
| 9.509 |
| 14.088 |
| 17.190 |
| 17.190 |
| 17.708 |
| 18.582 |
| 18.582 |
| Property |
Value |
| from where |
c2db-1438 |
